(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H24ClN5O — CID 176941311

IUPAC(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@@H](C1)N2C(=O)Nc1ccc(Cl)c(C2CCC2n2nccn2)c1
InChIInChI=1S/C20H24ClN5O/c1-12-8-14-11-15(9-12)25(14)20(27)24-13-2-4-18(21)17(10-13)16-3-5-19(16)26-22-6-7-23-26/h2,4,6-7,10,12,14-16,19H,3,5,8-9,11H2,1H3,(H,24,27)/t12?,14-,15?,16?,19?/m1/s1
InChIKeyIQJWQRGYPFZHJQ-MFOBEOMHSA-N
MW385.90 g/mol
LogP4.45
Rot. Bonds3

About (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176941311) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176941311
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2C[C@@H](C1)N2C(=O)Nc1ccc(Cl)c(C2CCC2n2nccn2)c1
InChIInChI=1S/C20H24ClN5O/c1-12-8-14-11-15(9-12)25(14)20(27)24-13-2-4-18(21)17(10-13)16-3-5-19(16)26-22-6-7-23-26/h2,4,6-7,10,12,14-16,19H,3,5,8-9,11H2,1H3,(H,24,27)/t12?,14-,15?,16?,19?/m1/s1
InChIKeyIQJWQRGYPFZHJQ-MFOBEOMHSA-N
XLogP4.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941268
(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941188
N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677509
N-[3-(azetidin-1-yl)-4-chlorophenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941334
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
N-[3-cyclobutyl-4-(trifluoromethyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941395
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
(1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862507
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
N-(3,4-dichlorophenyl)-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186665
7-[(4-bromo-3-chlorophenyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107614612

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176941311) is (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC1CC2C[C@@H](C1)N2C(=O)Nc1ccc(Cl)c(C2CCC2n2nccn2)c1.
What is the InChIKey of (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is IQJWQRGYPFZHJQ-MFOBEOMHSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-12-8-14-11-15(9-12)25(14)20(27)24-13-2-4-18(21)17(10-13)16-3-5-19(16)26-22-6-7-23-26/h2,4,6-7,10,12,14-16,19H,3,5,8-9,11H2,1H3,(H,24,27)/t12?,14-,15?,16?,19?/m1/s1.
What are the key properties of (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176941311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).